3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H48N8O6 — CID 154672194

IUPAC3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1
InChIInChI=1S/C41H48N8O6/c1-44-20-30(37-32(39(44)52)21-45(2)43-37)27-13-34(54-3)31(35(14-27)55-4)22-47-17-25(18-47)16-46-11-9-41(10-12-46)23-48(24-41)28-6-5-26-19-49(40(53)29(26)15-28)33-7-8-36(50)42-38(33)51/h5-6,13-15,20-21,25,33H,7-12,16-19,22-24H2,1-4H3,(H,42,50,51)
InChIKeyWJNXUHXDSUGTIM-UHFFFAOYSA-N
MW748.88 g/mol
LogP2.75
Rot. Bonds9

About 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154672194) has the molecular formula C41H48N8O6 and a molecular weight of 748.88 g/mol. Its IUPAC name is 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154672194
Molecular FormulaC41H48N8O6
Molecular Weight748.88 g/mol
Exact Mass748.37
IUPAC Name3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCOc1cc(-c2cn(C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1
InChIInChI=1S/C41H48N8O6/c1-44-20-30(37-32(39(44)52)21-45(2)43-37)27-13-34(54-3)31(35(14-27)55-4)22-47-17-25(18-47)16-46-11-9-41(10-12-46)23-48(24-41)28-6-5-26-19-49(40(53)29(26)15-28)33-7-8-36(50)42-38(33)51/h5-6,13-15,20-21,25,33H,7-12,16-19,22-24H2,1-4H3,(H,42,50,51)
InChIKeyWJNXUHXDSUGTIM-UHFFFAOYSA-N
XLogP2.75
TPSA134.48 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.88
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154672194) is 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(-c2cn(C)c(=O)c3cn(C)nc23)cc(OC)c1CN1CC(CN2CCC3(CC2)CN(c2ccc4c(c2)C(=O)N(C2CCC(=O)NC2=O)C4)C3)C1.
What is the InChIKey of 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is WJNXUHXDSUGTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H48N8O6/c1-44-20-30(37-32(39(44)52)21-45(2)43-37)27-13-34(54-3)31(35(14-27)55-4)22-47-17-25(18-47)16-46-11-9-41(10-12-46)23-48(24-41)28-6-5-26-19-49(40(53)29(26)15-28)33-7-8-36(50)42-38(33)51/h5-6,13-15,20-21,25,33H,7-12,16-19,22-24H2,1-4H3,(H,42,50,51).
What are the key properties of 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 748.88 g/mol, XLogP of 2.75, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[7-[[1-[[4-(2,5-dimethyl-4-oxopyrazolo[4,3-c]pyridin-7-yl)-2,6-dimethoxyphenyl]methyl]azetidin-3-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154672194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).